GENERAL INFO

Title: 000132293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 7 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1762.12921399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5116 -1.0350 -1.3764 5.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7710 -192.1312 -166.5782 -9.2820 -11.2142 -14.9768

JOB |

Energies

Energy Value Units
SCF Done: -1762.12921353 Eh
Zero-point correction 0.334167 Eh
Thermal correction to Energy 0.362121 Eh
Thermal correction to Enthalpy 0.363066 Eh
Thermal correction to Gibbs Free Energy 0.274428 Eh
Sum of electronic and zero-point Energies -1761.795046 Eh
Sum of electronic and thermal Energies -1761.767092 Eh
Sum of electronic and thermal Enthalpies -1761.766148 Eh
Sum of electronic and thermal Free Energies -1761.854786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3353 1.3887 1.7169 5.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6856 -197.3112 -163.9304 10.5359 10.8579 -11.3647

Report data Creative Commons License
This HTML file Creative Commons License